How to restart calculation with LAMMPS and VASP?

[samwaseda]

In SPHInX:

new_job = old_job.restart()
new_job.run()

Inside restart you can also specify which files to include and where to restart. It should be like this for all jobs.

[jan-janssen]

In LAMMPS:

from pyiron_atomistics import Project

pr = Project("test")
job = pr.create.job.Lammps("lmp_one")
job.structure = pr.create.structure.ase.bulk("Al", cubic=True)
job.write_restart_file()
job.run()
job.decompress()

job_restart = job.restart(job_name="lmp_two")
job_restart.run()

The job.decompress() step is currently necessary, as there is a bug in the job.files.list() function, this bug is fixed in https://github.com/pyiron/pyiron_base/pull/1323

[jan-janssen]

In VASP:

from pyiron_atomistics import Project

pr = Project("test")
job = pr.create.job.Vasp("vasp_one")
job.structure = pr.create.structure.ase.bulk("Al", cubic=True)
# job.write_charge_density = True
# job.write_wave_funct = True
job.run()
job.decompress()

# job_restart = job.restart_from_charge_density(job_name="vasp_two")  # restart from CHGCAR 
# job_restart = job.restart_from_wave_and_charge(job_name="vasp_two")  # restart from WAVECAR and CHGCAR
# job_restart = job.restart_from_wave_functions(job_name="vasp_two")  # restart from WAVECAR
job_restart = job.restart(job_name="vasp_two")  # only use the structure - by copying the ASE structure object 
print(job_restart.restart_file_list)  # list files which are copied 
job_restart.run()